data_XCP # _chem_comp.id XCP _chem_comp.name "(1S,2S)-2-aminocyclopentanecarboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-05 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 129.157 _chem_comp.one_letter_code X _chem_comp.three_letter_code XCP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3C3H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal XCP N N N 0 1 N N N Y Y N 11.257 -2.955 -7.436 -1.149 -1.907 0.687 N XCP 1 XCP CB CB C 0 1 N N S Y N N 12.055 -2.006 -8.233 -0.862 -0.785 -0.217 CB XCP 2 XCP CG CG C 0 1 N N N N N N 12.162 -0.600 -7.637 -2.148 0.011 -0.496 CG XCP 3 XCP CD CD C 0 1 N N N N N N 13.419 0.010 -8.264 -1.898 1.445 0.014 CD XCP 4 XCP CE CE C 0 1 N N N N N N 14.318 -1.184 -8.704 -0.357 1.592 -0.005 CE XCP 5 XCP CA CA C 0 1 N N S Y N N 13.549 -2.473 -8.338 0.126 0.193 0.452 CA XCP 6 XCP C C C 0 1 N N N Y N Y 13.812 -3.594 -9.349 1.531 -0.064 -0.029 C XCP 7 XCP O O O 0 1 N N N Y N Y 13.712 -3.408 -10.526 1.754 -0.985 -0.778 O XCP 8 XCP H HN H 0 1 N N N Y Y N 11.239 -3.843 -7.895 -1.812 -2.545 0.272 HN XCP 9 XCP HB HB H 0 1 N N N Y N N 11.640 -1.933 -9.249 -0.443 -1.158 -1.152 HB XCP 10 XCP HG HG H 0 1 N N N N N N 12.264 -0.652 -6.543 -2.355 0.025 -1.566 HG XCP 11 XCP HGA HGA H 0 1 N N N N N N 11.274 -0.004 -7.895 -2.987 -0.435 0.040 HGA XCP 12 XCP HD HD H 0 1 N N N N N N 13.149 0.624 -9.136 -2.359 2.173 -0.653 HD XCP 13 XCP HDA HDA H 0 1 N N N N N N 13.948 0.632 -7.527 -2.282 1.562 1.028 HDA XCP 14 XCP HE HE H 0 1 N N N N N N 14.498 -1.144 -9.788 -0.002 1.812 -1.012 HE XCP 15 XCP HEA HEA H 0 1 N N N N N N 15.280 -1.152 -8.171 -0.033 2.361 0.696 HEA XCP 16 XCP HA HA H 0 1 N N N Y N N 13.878 -2.808 -7.343 0.071 0.107 1.538 HA XCP 17 XCP H2 HNA H 0 1 N Y N Y Y N 11.667 -3.056 -6.530 -0.301 -2.386 0.949 HNA XCP 18 XCP OXT OXT O 0 1 N Y N Y N Y 14.184 -4.891 -8.875 2.534 0.730 0.376 OXT XCP 19 XCP HXT HXT H 0 1 N Y N Y N Y 14.311 -5.474 -9.614 3.418 0.526 0.041 HXT XCP 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal XCP N H SING N N 1 XCP N H2 SING N N 2 XCP CB N SING N N 3 XCP CB CG SING N N 4 XCP CG HGA SING N N 5 XCP CD CG SING N N 6 XCP CD HD SING N N 7 XCP CE CD SING N N 8 XCP CE CA SING N N 9 XCP CE HE SING N N 10 XCP CA CB SING N N 11 XCP CA HA SING N N 12 XCP C CA SING N N 13 XCP C OXT SING N N 14 XCP O C DOUB N N 15 XCP HB CB SING N N 16 XCP HG CG SING N N 17 XCP HDA CD SING N N 18 XCP HEA CE SING N N 19 XCP OXT HXT SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor XCP SMILES ACDLabs 12.01 "O=C(O)C1CCCC1N" XCP InChI InChI 1.03 "InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1" XCP InChIKey InChI 1.03 JWYOAMOZLZXDER-WHFBIAKZSA-N XCP SMILES_CANONICAL CACTVS 3.370 "N[C@H]1CCC[C@@H]1C(O)=O" XCP SMILES CACTVS 3.370 "N[CH]1CCC[CH]1C(O)=O" XCP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@@H]([C@H](C1)N)C(=O)O" XCP SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(C(C1)N)C(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier XCP "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-aminocyclopentanecarboxylic acid" XCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-2-azanylcyclopentane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XCP "Create component" 2008-02-05 RCSB XCP "Modify descriptor" 2011-06-04 RCSB XCP "Modify linking type" 2011-11-16 RCSB XCP "Modify backbone" 2023-11-03 PDBE #